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IBS-ZINC02405680

 MMsINC code: MMs01853456
Type: Neutral
Formula: C20H12BrClN2O2
SMILES:   Brc1cc(Cl)ccc1Oc1nc(nc2c1cccc2)-c1ccccc1O
InChI:   InChI=1/C20H12BrClN2O2/c21-15-11-12(22)9-10-18(15)26-20-13-5-1-3-7-16(13)23-19(24-20)14-6-2-4-8-17(14)25/h1-11,25H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.685 g/mol  logS: -8.37678  SlogP: 6.2106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214977  Sterimol/B1: 2.7123  Sterimol/B2: 3.55212  Sterimol/B3: 6.0205
  Sterimol/B4: 8.26863  Sterimol/L: 14.6517 
 
 Surface and Volume Properties
  Accessible surface: 591.957  Positive charged surface: 238.361  Negative charged surface: 341.704  Volume: 338.875
  Hydrophobic surface: 549.528  Hydrophilic surface: 42.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.